tert-butyl N-(2-bromo-5-iodophenyl)carbamate

C11H13BrINO2 — CID 97182246

IUPACtert-butyl N-(2-bromo-5-iodophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(I)ccc1Br
InChIInChI=1S/C11H13BrINO2/c1-11(2,3)16-10(15)14-9-6-7(13)4-5-8(9)12/h4-6H,1-3H3,(H,14,15)
InChIKeyDBZHDXZXXGPACS-UHFFFAOYSA-N
MW398.04 g/mol
LogP4.40
Rot. Bonds1

About tert-butyl N-(2-bromo-5-iodophenyl)carbamate

tert-butyl N-(2-bromo-5-iodophenyl)carbamate (PubChem CID 97182246) has the molecular formula C11H13BrINO2 and a molecular weight of 398.04 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-5-iodophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-5-iodophenyl)carbamate
PubChem CID97182246
Molecular FormulaC11H13BrINO2
Molecular Weight398.04 g/mol
Exact Mass396.92
IUPAC Nametert-butyl N-(2-bromo-5-iodophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(I)ccc1Br
InChIInChI=1S/C11H13BrINO2/c1-11(2,3)16-10(15)14-9-6-7(13)4-5-8(9)12/h4-6H,1-3H3,(H,14,15)
InChIKeyDBZHDXZXXGPACS-UHFFFAOYSA-N
XLogP4.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.04
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-5-iodophenyl)carbamate?
The IUPAC name of tert-butyl N-(2-bromo-5-iodophenyl)carbamate (CID 97182246) is tert-butyl N-(2-bromo-5-iodophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-5-iodophenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromo-5-iodophenyl)carbamate is CC(C)(C)OC(=O)Nc1cc(I)ccc1Br.
What is the InChIKey of tert-butyl N-(2-bromo-5-iodophenyl)carbamate?
The InChIKey is DBZHDXZXXGPACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrINO2/c1-11(2,3)16-10(15)14-9-6-7(13)4-5-8(9)12/h4-6H,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(2-bromo-5-iodophenyl)carbamate?
tert-butyl N-(2-bromo-5-iodophenyl)carbamate has a molecular weight of 398.04 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-5-iodophenyl)carbamate is sourced from PubChem (CID 97182246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).